butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate

C20H23ClFN3O3 — CID 177114693

IUPACbutyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESCCCCOC(=O)[C@H]1CCc2c(Cl)nc(NCc3cc(C)cc(F)c3)c(=O)n21
InChIInChI=1S/C20H23ClFN3O3/c1-3-4-7-28-20(27)16-6-5-15-17(21)24-18(19(26)25(15)16)23-11-13-8-12(2)9-14(22)10-13/h8-10,16H,3-7,11H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyQDFLUABBZSOPCH-MRXNPFEDSA-N
MW407.87 g/mol
LogP3.79
Rot. Bonds7

About butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate

butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate (PubChem CID 177114693) has the molecular formula C20H23ClFN3O3 and a molecular weight of 407.87 g/mol. Its IUPAC name is butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Namebutyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
PubChem CID177114693
Molecular FormulaC20H23ClFN3O3
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Namebutyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate
SMILESCCCCOC(=O)[C@H]1CCc2c(Cl)nc(NCc3cc(C)cc(F)c3)c(=O)n21
InChIInChI=1S/C20H23ClFN3O3/c1-3-4-7-28-20(27)16-6-5-15-17(21)24-18(19(26)25(15)16)23-11-13-8-12(2)9-14(22)10-13/h8-10,16H,3-7,11H2,1-2H3,(H,23,24)/t16-/m1/s1
InChIKeyQDFLUABBZSOPCH-MRXNPFEDSA-N
XLogP3.79
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The IUPAC name of butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate (CID 177114693) is butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate.
What is the SMILES notation for butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The canonical SMILES for butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate is CCCCOC(=O)[C@H]1CCc2c(Cl)nc(NCc3cc(C)cc(F)c3)c(=O)n21.
What is the InChIKey of butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
The InChIKey is QDFLUABBZSOPCH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23ClFN3O3/c1-3-4-7-28-20(27)16-6-5-15-17(21)24-18(19(26)25(15)16)23-11-13-8-12(2)9-14(22)10-13/h8-10,16H,3-7,11H2,1-2H3,(H,23,24)/t16-/m1/s1.
What are the key properties of butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate?
butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 407.87 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (6R)-1-chloro-3-[(3-fluoro-5-methylphenyl)methylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 177114693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).